C17H19ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KDE1
FormulaC17H19ClN2O4
IUPAC InChI Key
NPTQLWJTMWYFPR-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C17H19ClN2O4/c18-13-5-3-12(4-6-13)7-8-19-15(21)10-16(22)20(17(19)23)11-14-2-1-9-24-14/h3-6,14H,1-2,7-11H2/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)CCN1C(=O)CC(=O)N(C1=O)C[C@H]1CCCO1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748927
ChEMBL ID 2381041
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:14:45 (hh:mm:ss)

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